Information card for entry 4320695

Structure parameters

• Formula: C53 H72 Au B20 Cl2 Mo2 N3 O6 P2
• Calculated formula: C53 H72 Au B20 Cl2 Mo2 N3 O6 P2
• SMILES: [Mo]1234567([C]89%10([BH]%11%121[BH]1%132[BH]2%143[BH]348[BH]48%14[BH]%14%132[BH]2%121[BH]19%11[BH]%1034[BH]8%1421)[NH]6C(C)(C)C)(C#[O])C(=O)[Au]127(C5=O)[Mo]34567([C]89%10([BH]%11%123[BH]3%134[BH]4%145[BH]568[BH]68%14[BH]%14%134[BH]4%123[BH]39%11[BH]%1056[BH]8%1443)[NH]7C(C)(C)C)(C#[O])(C1=O)C2=O.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl
• Title of publication: Synthesis and Reactivity of the Monocarbon Molybdenacarborane Anion [1,2-μ-NHBut-2,2,2-(CO)3-closo-2,1-MoCB10H10]-
• Authors of publication: Shaowu Du; Jason A. Kautz; Thomas D. McGrath; F. Gordon A. Stone
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6563 - 6571
• a: 12.427 ± 0.002 Å
• b: 17.498 ± 0.005 Å
• c: 18.785 ± 0.003 Å
• α: 117.51 ± 0.02°
• β: 100.115 ± 0.014°
• γ: 97.51 ± 0.02°
• Cell volume: 3460 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No